1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one

C17H24N2O2 — CID 91919626

IUPAC1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
SMILESCCC(=O)N1Cc2ccccc2OC2(CCN(C)CC2)C1
InChIInChI=1S/C17H24N2O2/c1-3-16(20)19-12-14-6-4-5-7-15(14)21-17(13-19)8-10-18(2)11-9-17/h4-7H,3,8-13H2,1-2H3
InChIKeyVJDXNEZSFBLKDW-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.28
Rot. Bonds1

About 1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one

1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one (PubChem CID 91919626) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
PubChem CID91919626
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
SMILESCCC(=O)N1Cc2ccccc2OC2(CCN(C)CC2)C1
InChIInChI=1S/C17H24N2O2/c1-3-16(20)19-12-14-6-4-5-7-15(14)21-17(13-19)8-10-18(2)11-9-17/h4-7H,3,8-13H2,1-2H3
InChIKeyVJDXNEZSFBLKDW-UHFFFAOYSA-N
XLogP2.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-2-phenoxyethanone
CID 91919618
(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-(1-phenylcyclopropyl)methanone
CID 91919622
(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919632
2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one
CID 110234773
2-chloro-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylethanone
CID 166407522
(5-methylpyrazin-2-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919615
3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919628
1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
CID 95853985
1-[4-(1-methylpiperidine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone
CID 134788094
1-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-2-phenylethanone
CID 92610246
[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919629
N-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
CID 92586728

Frequently Asked Questions

What is the IUPAC name of 1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one?
The IUPAC name of 1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one (CID 91919626) is 1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one.
What is the SMILES notation for 1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one?
The canonical SMILES for 1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one is CCC(=O)N1Cc2ccccc2OC2(CCN(C)CC2)C1.
What is the InChIKey of 1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one?
The InChIKey is VJDXNEZSFBLKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-16(20)19-12-14-6-4-5-7-15(14)21-17(13-19)8-10-18(2)11-9-17/h4-7H,3,8-13H2,1-2H3.
What are the key properties of 1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one?
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one has a molecular weight of 288.39 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one is sourced from PubChem (CID 91919626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).